1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane

C16H26N2 — CID 64944001

IUPAC1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
SMILESCC(C)(C)CN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2/c1-16(2,3)13-18-11-7-10-17-15(12-18)14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-13H2,1-3H3
InChIKeyFKZBXDAPBFYKQM-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.07
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane

1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane (PubChem CID 64944001) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
PubChem CID64944001
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
SMILESCC(C)(C)CN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2/c1-16(2,3)13-18-11-7-10-17-15(12-18)14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-13H2,1-3H3
InChIKeyFKZBXDAPBFYKQM-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane (CID 64944001) is 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane is CC(C)(C)CN1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane?
The InChIKey is FKZBXDAPBFYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-16(2,3)13-18-11-7-10-17-15(12-18)14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-13H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane?
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).